2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C28H37N5O6S2 — CID 20846148

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H23NO4S2.C6H14N4O2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;7-4(5(11)12)2-1-3-10-6(8)9/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t15-,18-,19-;/m0./s1
InChIKeyJUBIJZMNTOVRII-HIKKPYDISA-N
MW603.77 g/mol
LogP2.49
Rot. Bonds12

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 20846148) has the molecular formula C28H37N5O6S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID20846148
Molecular FormulaC28H37N5O6S2
Molecular Weight603.77 g/mol
Exact Mass603.22
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H23NO4S2.C6H14N4O2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;7-4(5(11)12)2-1-3-10-6(8)9/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t15-,18-,19-;/m0./s1
InChIKeyJUBIJZMNTOVRII-HIKKPYDISA-N
XLogP2.49
TPSA202.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.77
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 20846148) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is JUBIJZMNTOVRII-HIKKPYDISA-N. The full InChI is InChI=1S/C22H23NO4S2.C6H14N4O2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;7-4(5(11)12)2-1-3-10-6(8)9/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t15-,18-,19-;/m0./s1.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 603.77 g/mol, XLogP of 2.49, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20846148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).